(E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol

C12H9F3O — CID 10013916

IUPAC(E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol
SMILESOC(C#CC(F)(F)F)/C=C/c1ccccc1
InChIInChI=1S/C12H9F3O/c13-12(14,15)9-8-11(16)7-6-10-4-2-1-3-5-10/h1-7,11,16H/b7-6+
InChIKeyZYMVKYDUJZZZTQ-VOTSOKGWSA-N
MW226.20 g/mol
LogP2.63
Rot. Bonds2

About (E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol

(E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol (PubChem CID 10013916) has the molecular formula C12H9F3O and a molecular weight of 226.20 g/mol. Its IUPAC name is (E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol.

Molecular Properties

Compound Name(E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol
PubChem CID10013916
Molecular FormulaC12H9F3O
Molecular Weight226.20 g/mol
Exact Mass226.06
IUPAC Name(E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol
SMILESOC(C#CC(F)(F)F)/C=C/c1ccccc1
InChIInChI=1S/C12H9F3O/c13-12(14,15)9-8-11(16)7-6-10-4-2-1-3-5-10/h1-7,11,16H/b7-6+
InChIKeyZYMVKYDUJZZZTQ-VOTSOKGWSA-N
XLogP2.63
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol?
The IUPAC name of (E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol (CID 10013916) is (E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol.
What is the SMILES notation for (E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol?
The canonical SMILES for (E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol is OC(C#CC(F)(F)F)/C=C/c1ccccc1.
What is the InChIKey of (E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol?
The InChIKey is ZYMVKYDUJZZZTQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H9F3O/c13-12(14,15)9-8-11(16)7-6-10-4-2-1-3-5-10/h1-7,11,16H/b7-6+.
What are the key properties of (E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol?
(E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol has a molecular weight of 226.20 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6,6,6-trifluoro-1-phenylhex-1-en-4-yn-3-ol is sourced from PubChem (CID 10013916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).